Revisiting the Intriguing Electronic Features of the BeOBeC Carbyne and Some Isomers: A Quantum‐Chemical Assessment

Abstract

Extensive high‐level quantum‐chemical calculations reveal that the rod‐shaped molecule BeOBeC, which was recently generated in matrix experiments, exists in two nearly isoenergetic states, the 5Σ quintet (56) and the 3Σ triplet (36). Their IR features are hardly distinguishable at finite temperature. The major difference concerns the mode of spin coupling between the terminal beryllium and carbon atoms. Further, the ground‐state potential‐energy surface of the [2Be,C,O] system at 4 K is presented and differences between the photochemical and thermal behaviors are highlighted. Finally, a previously not considered, so far unknown C2v‐symmetric rhombus‐like four‐membered ring 3[Be(O)(C)Be] (35) is predicted to represent the global minimum on the potential‐energy surface.

Electronic Structures and Properties of Bimetallic Plutonium Group 13 Carbonyl Compounds [XPuCO] (X = B, Al, and Ga)

“…As known, the formation of carbonyl complexes via a metal reacting with carbon monoxide (CO) has been reported for almost all elements in the periodic table, − including s-, p-, d-, and f-block metal elements. The chemistry of metal carbonyl complexes has attracted considerable theoretical and experimental interest because the bonding interactions between metals and CO act as suitable models for fundamentally understanding their chemical bonding , and the formation of stable metal–metal bond complexes . Various monometallic and bimetallic main-group elements and transition-metal carbonyl complexes have been characterized by both experimental and quantum chemical studies .…”